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Pefloxacin mesylate
70458-95-6 | DTXSID8045935

Searched by CAS-RN: Found 1 result for '70458-95-6'.

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Intrinsic Properties

Molecular Formula: C18H24FN3O6S

Average Mass: 429.46 g/mol

Monoisotopic Mass: 429.136985 g/mol

Structural Identifiers

IUPAC Name: 1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid--methanesulfonic acid (1/1)

SMILES: CS(O)(=O)=O.CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(C)CC1)C(F)=C2

InChI String: InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)

InChIKey: HQQSBEDKMRHYME-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID8045935 (accessed July 23, 2018), Pefloxacin mesylate

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.15e-01 (4)

-

9.00e-02

-

-0.0319 to 1.51

-

Water Solubility

-

4.37e-03 (3)

-

6.46e-04

-

4.44e-05 to 1.24e-02

mol/L

Density

-

1.32 (2)

-

1.32

-

1.32

g/cm^3

Flash Point

-

267 (2)

-

267

-

260 to 274

°C

Melting Point

-

204 (3)

-

203

-

201 to 208

°C

Boiling Point

-

394 (4)

-

363

-

321 to 529

°C

Surface Tension

-

52.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.73e-09 (4)

-

5.44e-11

-

5.05e-12 to 1.48e-08

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

1.62e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

85.6 (1)

- - - -

cm^3

Molar Volume

-

252 (1)

- - - -

cm^3

Polarizability

-

33.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.15e-01 (4)

9.00e-02

-0.0319 to 1.51

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.0319

Not Available

Available

ACD/Labs Consensus

-0.0210

Not Available

Not Available

ACD/Labs

1.51

Not Available

Not Available

OPERA

2.01e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.37e-03 (3)

6.46e-04

4.44e-05 to 1.24e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.44e-05 mol/L

Not Available

Available

TEST

6.46e-04 mol/L

TEST Report

Not Available

OPERA

1.24e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.32

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

260 to 274

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

274 °C

Not Available

Not Available

TEST

260 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

204 (3)

203

201 to 208

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

208 °C

Not Available

Available

TEST

201 °C

TEST Report

Not Available

OPERA

203 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

394 (4)

363

321 to 529

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

321 °C

Not Available

Available

ACD/Labs

529 °C

Not Available

Not Available

TEST

388 °C

TEST Report

Not Available

OPERA

338 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.73e-09 (4)

5.44e-11

5.05e-12 to 1.48e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.76e-12 mmHg

Not Available

Available

ACD/Labs

5.05e-12 mmHg

Not Available

Not Available

TEST

1.48e-08 mmHg

TEST Report

Not Available

OPERA

1.02e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.62e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.62e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

85.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

252 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

252 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

457 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.84e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.5 (3)

-

2.99

-

2.55 to 26.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

457 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

457 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.84e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.5 (3)

2.99

2.55 to 26.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

26.0

Not Available

Available

TEST

2.99

TEST Report

Not Available

OPERA

2.55

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pefloxacin mesylate
1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid--methanesulfonic acid (1/1)
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, methanesulfonate (1:1)
70458-95-6 Active CAS-RN
EINECS 274-613-9
UNII-5IAD0UV3FH FDA Registry Number
Pefloxacin methanesulfonate
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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